(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide

C18H19N5O2S — CID 167787007

IUPAC(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESO=C(Nc1nnc(-c2cc3ccccc3o2)s1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C18H19N5O2S/c24-18(23-6-5-12-8-19-9-13(12)10-23)20-17-22-21-16(26-17)15-7-11-3-1-2-4-14(11)25-15/h1-4,7,12-13,19H,5-6,8-10H2,(H,20,22,24)/t12-,13-/m1/s1
InChIKeyUCLFKKJSXLJPMA-CHWSQXEVSA-N
MW369.45 g/mol
LogP3.02
Rot. Bonds2

About (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide

(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 167787007) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID167787007
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESO=C(Nc1nnc(-c2cc3ccccc3o2)s1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C18H19N5O2S/c24-18(23-6-5-12-8-19-9-13(12)10-23)20-17-22-21-16(26-17)15-7-11-3-1-2-4-14(11)25-15/h1-4,7,12-13,19H,5-6,8-10H2,(H,20,22,24)/t12-,13-/m1/s1
InChIKeyUCLFKKJSXLJPMA-CHWSQXEVSA-N
XLogP3.02
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 99834661
(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146150026
N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 11013568
5-(1-benzofuran-2-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114734476
5-(1-benzofuran-2-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine
CID 101436163
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-pyrrolidin-3-ylpiperidine-1-carboxamide
CID 128752639
5-(1-benzofuran-2-yl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 114734394
1-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 56808851
ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate
CID 101436173
(2S)-2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339553
(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660903
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1-benzofuran-2-carboxamide
CID 43603784

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide (CID 167787007) is (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide is O=C(Nc1nnc(-c2cc3ccccc3o2)s1)N1CC[C@@H]2CNC[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is UCLFKKJSXLJPMA-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-18(23-6-5-12-8-19-9-13(12)10-23)20-17-22-21-16(26-17)15-7-11-3-1-2-4-14(11)25-15/h1-4,7,12-13,19H,5-6,8-10H2,(H,20,22,24)/t12-,13-/m1/s1.
What are the key properties of (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 167787007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).